N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine

C20H14BrN5O2 — CID 139221830

IUPACN-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine
SMILESO=[N+]([O-])c1ccc(-n2c(Nc3ccc(Br)cc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C20H14BrN5O2/c21-15-6-8-16(9-7-15)22-20-24-23-19(14-4-2-1-3-5-14)25(20)17-10-12-18(13-11-17)26(27)28/h1-13H,(H,22,24)
InChIKeyRXAKXWNKZKTLOC-UHFFFAOYSA-N
MW436.27 g/mol
LogP5.35
Rot. Bonds5

About N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine

N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine (PubChem CID 139221830) has the molecular formula C20H14BrN5O2 and a molecular weight of 436.27 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine
PubChem CID139221830
Molecular FormulaC20H14BrN5O2
Molecular Weight436.27 g/mol
Exact Mass435.03
IUPAC NameN-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine
SMILESO=[N+]([O-])c1ccc(-n2c(Nc3ccc(Br)cc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C20H14BrN5O2/c21-15-6-8-16(9-7-15)22-20-24-23-19(14-4-2-1-3-5-14)25(20)17-10-12-18(13-11-17)26(27)28/h1-13H,(H,22,24)
InChIKeyRXAKXWNKZKTLOC-UHFFFAOYSA-N
XLogP5.35
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.27
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole
CID 141475132
N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 3701081
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 3485482
3-(4-bromophenyl)-4-(4-nitrophenyl)-1,2,4-oxadiazol-5-one
CID 177254345
4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine
CID 86065633
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 6134660
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 3640775
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 42902350
N-[(E)-(4-bromophenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6881468

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine?
The IUPAC name of N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine (CID 139221830) is N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine is O=[N+]([O-])c1ccc(-n2c(Nc3ccc(Br)cc3)nnc2-c2ccccc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine?
The InChIKey is RXAKXWNKZKTLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN5O2/c21-15-6-8-16(9-7-15)22-20-24-23-19(14-4-2-1-3-5-14)25(20)17-10-12-18(13-11-17)26(27)28/h1-13H,(H,22,24).
What are the key properties of N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine?
N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine has a molecular weight of 436.27 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 139221830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).